4-(1,3-benzothiazol-2-yl)benzene-1,2-diamine

• ChemBase ID: 249523
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H11N3S/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,14-15H2
• InChIKey: ICSPQPFVCIHHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)benzene-1,2-diamine
• Synonyms: 2-amino-4-(1,3-benzothiazol-2-yl)phenylamine

Database IDs

• MDL Number: MFCD06655874
• PubChem SID: 164305433
• PubChem CID: 4962451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4757001
• LogD (pH = 7.4): 2.4803307
• Log P: 2.48039
• Molar Refractivity: 81.6311 cm^3
• Polarizability: 28.211733 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.112

Product Information

• Purity: 95%